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PUBCHEM-ZINC02558025

 MMsINC code: MMs02900691
Type: Neutral
Formula: C15H22N2O3
SMILES:   O(C)c1cccc(O)c1C(=O)NCC1N(CCC1)CC
InChI:   InChI=1/C15H22N2O3/c1-3-17-9-5-6-11(17)10-16-15(19)14-12(18)7-4-8-13(14)20-2/h4,7-8,11,18H,3,5-6,9-10H2,1-2H3,(H,16,19)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.352 g/mol  logS: -1.99692  SlogP: 1.6149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644276  Sterimol/B1: 3.29257  Sterimol/B2: 3.52993  Sterimol/B3: 4.06789
  Sterimol/B4: 6.25211  Sterimol/L: 15.1135 
 
 Surface and Volume Properties
  Accessible surface: 545.321  Positive charged surface: 404.537  Negative charged surface: 140.783  Volume: 279.375
  Hydrophobic surface: 438.555  Hydrophilic surface: 106.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02900692
PUBCHEM-ZINC02558025